1-(7-fluoro-2-methylquinoline-4-carbonyl)-4-phenylpiperidine-4-carbonitrile

• ChemBase编号: 345847
• 分子式: C23H20FN3O
• 平均质量: 373.4228032
• 单一同位素质量: 373.1590405
• SMILES: C(=O)(c1c2c(nc(c1)C)cc(cc2)F)N1CCC(C#N)(CC1)c1ccccc1
• Canonical SMILES: N#CC1(CCN(CC1)C(=O)c1cc(C)nc2c1ccc(c2)F)c1ccccc1
• InChI: InChI=1S/C23H20FN3O/c1-16-13-20(19-8-7-18(24)14-21(19)26-16)22(28)27-11-9-23(15-25,10-12-27)17-5-3-2-4-6-17/h2-8,13-14H,9-12H2,1H3
• InChIKey: HYQFLBJIZIJXNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(7-fluoro-2-methylquinoline-4-carbonyl)-4-phenylpiperidine-4-carbonitrile
• IUPAC传统名: 1-(7-fluoro-2-methylquinoline-4-carbonyl)-4-phenylpiperidine-4-carbonitrile
• 别名: 1-[(7-fluoro-2-methyl-4-quinolinyl)carbonyl]-4-phenyl-4-piperidinecarbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5226922
• LogD (pH = 7.4): 3.5238283
• Log P: 3.5238428
• 摩尔折射率: 105.6162 cm^3
• 极化性: 40.94424 Å^3
• 极化表面积: 56.99 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.8
• LOG S: -4.58
• 极化表面积: 56.99 Å^2
• 可自由旋转的化学键: 2